methyl 2-{[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]amino}acetate

• ChemBase编号: 598528
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)NCC(=O)OC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COC(=O)CNC(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C19H22N2O5/c1-24-16-6-5-13-9-15(4-3-14(13)10-16)17-12-21(7-8-26-17)19(23)20-11-18(22)25-2/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: LODHYYQWTWCBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonylamino]acetate
• 别名: methyl ({[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 14.679432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.328617
• LogD (pH = 7.4): 1.3286169
• Log P: 1.328617
• 摩尔折射率: 94.9571 cm^3
• 极化性: 38.15022 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5